MMsINC Database Search


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MMsINC code: MMs03405942

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(C(=C)C1=O)C(O)\C=C(\C)/C(O)C\C=C(\C2)/C

InChI:

InChI=1/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4-,9-7+/t11-,12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7871 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.27644	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.141578	Sterimol/B1: 2.23036	Sterimol/B2: 2.73974	Sterimol/B3: 3.8332
Sterimol/B4: 8.20205	Sterimol/L: 12.3617

Surface and Volume Properties
Accessible surface: 448.509	Positive charged surface: 282.736	Negative charged surface: 165.772	Volume: 257.125
Hydrophobic surface: 262.483	Hydrophilic surface: 186.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.